34 research outputs found
DFTTK: Density Functional Theory Tool Kit for High-throughput Calculations of Thermodynamic Properties at Finite Temperatures
In this work, we present a software package in Python for high-throughput
first-principles calculations of thermodynamic properties at finite
temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit).
DFTTK is based on the atomate package and integrates our experiences in the
last decades on the development of theoretical methods and computational
software. It includes task submissions on all major operating systems and task
execution on high-performance computing environments. The distribution of the
DFTTK package comes with examples of calculations of phonon density of states,
heat capacity, entropy, enthalpy, and free energy under the quasi-harmonic
phonon scheme for the stoichiometric phases of Al, Ni, Al3Ni, AlNi, AlNi3,
Al3Ni4, and Al3Ni5, and the fcc solution phases treated using the special
quasirandom structures at the compositions of Al3Ni, AlNi, and AlNi3.Comment: 49 pages, 18 figure
OATP1B2 deficiency protects against paclitaxel-induced neurotoxicity
Paclitaxel is among the most widely used anticancer drugs and is known to cause a dose-limiting peripheral neurotoxicity, the initiating mechanisms of which remain unknown. Here, we identified the murine solute carrier organic anion–transporting polypeptide B2 (OATP1B2) as a mediator of paclitaxel-induced neurotoxicity. Additionally, using established tests to assess acute and chronic paclitaxel-induced neurotoxicity, we found that genetic or pharmacologic knockout of OATP1B2 protected mice from mechanically induced allodynia, thermal hyperalgesia, and changes in digital maximal action potential amplitudes. The function of this transport system was inhibited by the tyrosine kinase inhibitor nilotinib through a noncompetitive mechanism, without compromising the anticancer properties of paclitaxel. Collectively, our findings reveal a pathway that explains the fundamental basis of paclitaxel-induced neurotoxicity, with potential implications for its therapeutic management